Solution Chemistry of Element 106:  Theoretical Predictions of Hydrolysis of Group 6 Cations Mo, W, and Sg

Fully relativistic molecular density-functional calculations of the electronic structure of hydrated and hydrolyzed complexes have been performed for the group 6 elements Mo, W, and element 106, Sg. By use of the electronic density distribution data, relative values of the free energy changes and constants of hydrolysis reactions were defined. The results show hydrolysis of the cationic species with the formation of neutral molecules to decrease in the order Mo > W > Sg, which is in agreement with experiments for Mo, W, and Sg. For the further hydrolysis process with the formation of anionic species, the trend is reversed:  Mo > Sg > W. A decisive energetic factor in the hydrolysis process …